4-methylhomoibotenic acid   Click here for help

GtoPdb Ligand ID: 5449

Synonyms: (R,S)-4-methylhomoibotenic acid
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 109.32
Molecular weight 186.06
XLogP -3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1o[nH]c(=O)c1C)N
Isomeric SMILES OC(=O)C(Cc1o[nH]c(=O)c1C)N
InChI InChI=1S/C7H10N2O4/c1-3-5(13-9-6(3)10)2-4(8)7(11)12/h4H,2,8H2,1H3,(H,9,10)(H,11,12)
InChI Key QQKCZEULAPHDJP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-3-(4-methyl-3-oxo-2,3-dihydro-1,2-oxazol-5-yl)propanoic acid
Synonyms Click here for help
(R,S)-4-methylhomoibotenic acid
Database Links Click here for help
CAS Registry No. 77006-29-2
ChEMBL Ligand CHEMBL268762
GtoPdb PubChem SID 178102100
PubChem CID 4121851
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